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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Allopregnanolone as an Adjunct Therapy to Midazolam is More Effective Than Midazolam Alone in Suppressing Soman‐Induced Status Epilepticus in Male Rats

ABSTRACT Aims Humans and animals acutely intoxicated with the organophosphate soman can develop sustained status epilepticus (SE) that rapidly becomes refractory to benzodiazepines. We compared the antiseizure efficacy of midazolam, a current standard of care treatment for OP‐induced SE, versus combined therapy with midazolam and allopregnanolone (ALLO) in a rat model of soman‐induced SE. Methods Soman‐intoxicated male rats with robust seizure behavior and high‐amplitude electroencephalographic (EEG) activity were administered midazolam (0.65 mg, i.m.) 20 min after seizure initiation and 10 min later either a second dose of midazolam or ALLO (12 or 24 mg/kg, i.m.). Seizure behavior and EEG were monitored for 4 h after treatment. Brains were collected at the end of the monitoring period for histological analyses. Results Animals receiving 2 doses of midazolam exhibited persistent SE. Sequential dosing with midazolam followed by ALLO suppressed electrographic seizure activity. The combination therapy also significantly reduced soman‐induced neurodegeneration and neuroinflammation compared to 2 doses of midazolam. High but not low dose ALLO was associated with transitory and reversible respiratory compromise during the 1 h period after dosing. Conclusions Treatment with midazolam followed by ALLO was more effective than 2 doses of midazolam in suppressing benzodiazepine‐refractory, soman‐induced SE, and in mitigating its acute neuropathological consequences.

Andrew, Peter M. [Department of Molecular Bioscien↗
DOE OSTI2023

Rogers Quarry Special Studies Report 2023

Rogers Quarry (RQ) has a history of elevated Se concentrations in water and fish caused by inputs from the Y-12 National Security Complex Filled Coal Ash Pond (FCAP). Selenium is acutely toxic at high concentrations, and chronic toxicity occurs at low aqueous concentrations because Se bioaccumulates in fish tissues. The US Environmental Protection Agency (EPA) recently developed water quality criteria for Se that include fish tissue as well as aqueous Se concentrations. The water column concentration criterion is 1.5 µg L -1 for lentic ecosystems and 3.1 µg L -1 for lotic ecosystems. The fish tissue criteria include both an egg/ovary concentration (15.1 μg/g dry weight) and a concentration for whole-body (8.5 μg/g dry weight) or fish muscle (11.3 μg/g dry weight). The egg/ovary criterion supersedes the fillet and aqueous concentrations if measured because Se toxicity manifests via reproductive effects in birds and fish. It is maternally transferred through eggs, leading to teratogenicity (i.e., deformities, developmental effects) in young fish.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

M3SF-24LL010302052-Comprehensive Analysis of Radionuclide Interaction with Hydrothermally Altered Repository Materials

This progress report (Level 3 Milestone Number M3SF-24LL010302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline Work Package Number SF-24LL01030205. The research is focused on actinide and radionuclide sequestration in hydrothermally altered repository materials. In FY24, we completed a rigorous analysis of Se sorption to iron oxide phases using our L-SCIE sorption database. This effort explicitly accounts for surface titration behavior of oxide surfaces that was the subject of a recently published manuscript (Han et al., 2023). With this in mind, our Se sorption analysis now yields a more robust workflow for developing self-consistent surface complexation modeling approaches that can be adapted to specific SCM conceptual and numerical approaches (i.e. non-electrostatic, diffuse layer, triple layer models). In late FY24, we plan to publish the results of our comprehensive surface complexation modeling of Se(IV) and Se(VI) sorption to iron oxide mineral phases and provide a path forward to developing robust radionuclide sorption models for use in performance assessment. In FY24, we also submitted a manuscript summarizing our approach to integrating radionuclide sorption and coprecipitation phenomena and evaluation of radionuclide partitioning values across a range of radionuclides relevant to performance assessment. We demonstrated our approach in detail using Se sorption and coprecipitation with iron oxide minerals as a test case. This manuscript was recently accepted for publication in Applied Geochemistry (Balboni et al., Accepted). We also continued experiments to identify radionuclide interaction with hydrothermally altered crystalline repository and backfill materials. Recent research performed at Los Alamos National Laboratory (LANL) and Sandia National Laboratory (SNL) has provided key insights regarding the hydrothermal alteration behavior of bentonite backfill in the presence of repository materials (steel, concrete, etc.). We are now examining how mineral alteration affects retardation behavior of a suite of radionuclides of interest to repository performance assessment. These experiments also allow us to test the predictive ability of our component additivity approach to surface complexation and ion exchange. Our guiding hypothesis is that a robust surface complexation/ion exchange model and associated database, developed using our L-SCIE approach, can effectively predict changes in radionuclide sorption behavior resulting from the hydrothermal alteration of mineralogy in a repository near field. A short update of results to date is presented below.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Hierarchical Hybrid Multifunctional Materials through Interface Engineering

This project focuses on the development of stimuli-responsive hybrid multifunctional materials. We place emphasis on the design, synthesis, structural characterization, evaluation of functional properties (electronic, thermal and optical) of several (1-x)Cu 2 Se/(x)WBGS hierarchical bulk composites between Cu 2 Se, a narrow band gap semiconductor (NBGS), with a range of wider band gap semiconductors (WBGS) such as CuMSe 2 (M = Al, Ga, In, Fe, Cr) and Cu 4 TiSe 4 . Cu2Se is a well-studied NBGS with excellent thermoelectric properties (high electrical conductivity, large thermopower, etc.) while CuMSe 2 and Cu 4 TiSe 4 are high performance solar absorber materials (large band gap, large absorption coefficient, etc.). Our primary objectives are (i) to demonstrate the ability to integrate dissimilar functional properties such as large optical absorption coefficient and high electronic conductivity, within (1-x)Cu 2 Se/(x)WBGS composite; and (ii) to establish the correlation between the hierarchical structural entanglement of Cu 2 Se with WBGS (CuMSe 2 or Cu 4 TiSe 4 ) phase, the interactions between native electronic defects within the coexisting phases in the resulting (1-x)Cu 2 Se/(x)WBGS bulk composites , and the impacts on their electronic conductivity, thermal transport and optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A meteorological overview of the ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS) campaign over the southeastern Atlantic during 2016–2018: Part 1 – Climatology

In 2016–2018, the ObseRvations of Aerosols above CLouds and their intEractionS (ORACLES) project undertook 3-month-long deployments to the southeastern (SE) Atlantic Ocean using research aircraft to better understand the impact of biomass burning (BB) aerosol transport to the SE Atlantic Ocean on climate. In this (part 1 of the meteorological overview) paper, the climatological features at monthly timescales are investigated. The southern African easterly jet (AEJ-S), defined as the zonal easterlies over 600-700 hPa exceeding 6 m s-1 around 5-15°S, is a characteristic feature of the mid-level circulation over southern Africa that was also during the deployment months of August 2017, September 2016, and October 2018. Climatologically, the AEJ-S develops at lower altitudes (~3 km; 700 hPa) between 5-10° S in August, while it develops at around 4 km (~600 hPa) and further south (5-15 °S) in September and October, largely driven by the strong sensible heating over the African plateau. Notable meteorological anomalous characteristics during the 3 deployment months, compared to climatology (2000-2018), include the following: (1) during August 2017, the AEJ-S was weaker than the climatological mean, with an additional anomalous upper-level jet aloft (~6 km) around 10 °S. August 2017 was also drier over the SE Atlantic at 600-700 hPa than climatology, with a stronger Benguela low-level jet (LLJ) at 925-950 hPa along the Namibian coast of the SE Atlantic. Consistent with this, the southern Atlantic anticyclone was also stronger and closer to the coast than the August climatological mean. (2) During September 2016, the AEJ-S intensity was similar to the climatological mean, although the heat low and vertical motion over the land was slightly stronger compared to the September climatology. The LLJ and the large-scale southern Atlantic anticyclone were stronger than the climatological mean. (3) During October 2018, the AEJ-S was slightly weaker compared to the climatological mean, as was the LLJ and the southern Atlantic anticyclone. October 2018 was wetter over the Benguela coastal region at 600 hPa than the climatological mean. During all the deployment months, the sea surface temperatures (SST) over the SE Atlantic were warmer than the climatological means, but the monthly mean low cloud fraction was only noticeably reduced in August 2017. A weak August 2017 AEJ-S can explain low offshore black carbon (BC) mixing ratios within the European Centre for Medium-Range Weather Forecasts (ECMWF) Copernicus Atmosphere Monitoring Service (CAMS) reanalysis, although the BC peak altitude, at 2-3 km, is below that of the AEJ-S. The upper-level wave disturbance and the associated anomalous circulation also explain the weakening of AEJ-S through the reduction of the strength of the heat low over the land during August 2017.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1990

Similarity of urinary risk factors among stone-forming patients in five regions of the United States

Study Objective: To compare urinary biochemical risk factors among stone-forming patients in the Southeast (SE) or "stone belt" versus four other regions of the United States. Design: Prospective biochemical survey for regional comparisons. Setting: Referral-based nephrolithiasis clinics, urologists, nephrologists, and family practitioners. Patients: Consecutive sample of 3473 stone-forming patients who submitted 24-hour urine collections for biochemical analyses of stone-forming risk factors. Interventions: None. Subjects taking medication known to interfere with stone-forming risk factors were deleted from the final data compilation. Measurements and Main Results: Overall, the mean values for each urinary parameter spanned a narrow range without significant difference between the five regions. Among "metabolic" factors, 40% in the SE had hypercalciuria (> 6.25 mmol/d), compared to 35%-43% in other regions, and hyperuricosuria (> 4.2 mmol/d) was found in 16% in the SE versus 17%-19% elsewhere. Among "environmental" factors, low urine volume ( < 2 L/d) was found in 77% patients in the SE compared to 69%-78% elsewhere, and high sodium was encountered in 27% in the SE versus 24%-29% elsewhere. No differences were noted in occurrence of other abnormal risk factors: hyperoxaluria, hypocitraturia, low pH, high sulfate, high phosphorus, or low magnesium. Conclusions: Despite expected regional differences in nutritional and environmental influences, the results of this study showed a striking similarity in urinary biochemical risk factor profiles of stone-formers in all five regions of the United States.

NASA Discipline Number 18-10↗
NASA NTRS2011

Atomic Data for Neutron-capture Elements I. Photoionization and Recombination Properties of Low-charge Selenium Ions

We present multi-configuration Breit-Pauli AUTOSTRUCTURE calculations of distorted-wave photoionization (PI) cross sections. and total and partial final-state resolved radiative recombination (RR) and dielectronic recombination (DR) rate coefficients for the first six ions of the trans-iron element Se. These calculations were motivated by the recent detection of Se emission lines in a large number of planetary nebulae. Se is a potentially useful tracer of neutron-capture nucleosynthesis. but accurate determinations of its abundance in photoionized nebulae have been hindered by the lack of atomic data governing its ionization balance. Our calculations were carried out in intermediate coupling with semi re1ativistic radial wavefunctions. PI and recombination data were determined for levels within the ground configuration of each ion, and experimental PI cross-section measurements were used to benchmark our results. For DR, we allowed (Delta)n = 0 core excitations, which are important at photoionized plasma temperatures. We find that DR is the dominant recombination process for each of these Se ions at temperatures representative of photoionized nebulae (approx.10(exp 4) K). In order to estimate the uncertainties of these data, we compared results from three different configuration-interaction expansions for each ion, and also tested the sensitivity of the results to the radial scaling factors in the structure calculations. We find that the internal uncertainties are typically 30-50% for the direct PI cross sections and approx.10% for the computed RR rate coefficients, while those for low-temperature DR can be considerably larger (from 15-30% up to two orders of magnitude) due to the unknown energies of near-threshold autoionization resonances. These data are available at the CDS, and fitting coefficients to the total RR and DR rate coefficients are presented. The results are suitable for incorporation into photoionization codes used to numerically simulate astrophysical nebulae, and will enable robust determinations of nebular Se abundances.

Sterling, N. C.↗
NASA NTRS2013

Unifying Human Centered Design and Systems Engineering for Human Systems Integration

Despite the holistic approach of systems engineering (SE), systems still fail, and sometimes spectacularly. Requirements, solutions and the world constantly evolve and are very difficult to keep current. SE requires more flexibility and new approaches to SE have to be developed to include creativity as an integral part and where the functions of people and technology are appropriately allocated within our highly interconnected complex organizations. Instead of disregarding complexity because it is too difficult to handle, we should take advantage of it, discovering behavioral attractors and the emerging properties that it generates. Human-centered design (HCD) provides the creativity factor that SE lacks. It promotes modeling and simulation from the early stages of design and throughout the life cycle of a product. Unifying HCD and SE will shape appropriate human-systems integration (HSI) and produce successful systems.

Boy, Guy A.↗
NASA NTRS2016

Aerosol-Radiation-Cloud Interactions in the South-East Atlantic: Future Suborbital Activities to Address Knowledge Gaps in Satellite and Model Assessments

Southern Africa produces almost a third of the Earth's biomass burning (BB) aerosol particles. Particles lofted into the mid-troposphere are transported westward over the South-East (SE) Atlantic, home to one of the three permanent subtropical stratocumulus (Sc) cloud decks in the world. The SE Atlantic stratocumulus deck interacts with the dense layers of BB aerosols that initially overlay the cloud deck, but later subside and may mix into the clouds. These interactions include adjustments to aerosol-induced solar heating and microphysical effects, and their global representation in climate models remains one of the largest uncertainties in estimates of future climate. Hence, new observations over the SE Atlantic have significant implications for global climate change scenarios. Our understanding of aerosol-cloud interactions in the SE Atlantic is hindered both by the lack of knowledge on aerosol and cloud properties, as well as the lack of knowledge about detailed physical processes involved. Most notably, we are missing knowledge on the absorptive and cloud nucleating properties of aerosols, including their vertical distribution relative to clouds, on the locations and degree of aerosol mixing into clouds, on the processes that govern cloud property adjustments, and on the importance of aerosol effects on clouds relative to co-varying synoptic scale meteorology. We discuss the current knowledge of aerosol and cloud property distributions based on satellite observations and sparse suborbital sampling. Recent efforts to make full use of A-Train aerosol sensor synergies will be highlighted. We describe planned field campaigns in the region to address the existing knowledge gaps. Specifically, we describe the scientific objectives and implementation of the five synergistic, international research activities aimed at providing some of the key aerosol and cloud properties and a process-level understanding of aerosol-cloud interactions over the SE Atlantic: NASA's ORACLES, the UK Met Office's CLARIFY-2016, the DoE's LASIC, NSF's ONFIRE, and CNRS' AEROCLO-SA.

aerosols↗
NASA NTRS2013

Superthermal Electron Energy Interchange in the Ionosphere-Plasmasphere System

A self-consistent approach to superthermal electron (SE) transport along closed field lines in the inner magnetosphere is used to examine the concept of plasmaspheric transparency, magnetospheric trapping, and SE energy deposition to the thermal electrons. The dayside SE population is generated both by photoionization of the thermosphere and by secondary electron production from impact ionization when the photoelectrons collide with upper atmospheric neutral particles. It is shown that a self-consistent approach to this problem produces significant changes, in comparison with other approaches, in the SE energy exchange between the plasmasphere and the two magnetically conjugate ionospheres. In particular, plasmaspheric transparency can vary by a factor of two depending on the thermal plasma content along the field line and the illumination conditions of the two conjugate ionospheres. This variation in plasmaspheric transparency as a function of thermal plasma and ionospheric conditions increases with L-shell, as the field line gets longer and the equatorial pitch angle extent of the fly-through zone gets smaller. The inference drawn from these results is that such a self-consistent approach to SE transport and energy deposition should be included to ensure robustness in ionosphere-magnetosphere modeling networks.

Heliophysics↗
NASA NTRS2017

Computationally Efficient Motion Planning Algorithms for Agile Autonomous Vehicles in Cluttered Environments

Fast, real-time motion planning of an agile, autonomous vehicle in a cluttered environment, with many geometrically-fixed obstacles, is a very complex problem, especially because of the vehicle dynamics constraints and resource constrained computational capabilities onboard the vehicle. In this paper, we present computationally-efficient versions of our novel motion planning algorithm called the Spherical Expansion and Sequential Convex Programming (SE–SCP) algorithm. The SE–SCP algorithm first uses a spherical-expansion-based randomized sampling algorithm to explore the workspace. Oncea path is found from the start position to the goal position, the algorithm computes a locally optimal trajectory, within its homotopy class for a desired cost function, by solving a sequence of convex optimization problems. Thus, the SE–SCP algorithm is anytime locally optimal and the trajectory is globally optimal if the number of samples tends to infinity. In this paper, we further enhance the computational efficiency of the SE–SCP algorithm using uni-directional and bi-directional rewiring techniques. We also present a detailed proof of the local optimality characteristics of the new SE–SCP algorithms for aspecial case of vehicle dynamics. Simulation examples involving quadrotor and spacecraft help demonstrate the effectiveness of our new algorithms.

Bandyopadhyay, Saptarshi↗
NASA NTRS2019

Mechanical Design and Configuration of Penetrations for the Europa Clipper Avionics Vault Structure

The main purpose of the Avionics Vault is to shield radiation sensitive electronics for the Europa Clipper Spacecraft. The vault is a box structure made out of aluminum panels. The panels are roughly 10 mm thick in order to shield the electronics from the orbital total ionizing radiation around Jupiter. The vault requires an electromagnetic interference (EMI) shielding effectiveness (SE) of at least 70 dB in order to mitigate EMI with the spacecraft radar receiver. Overall, the vault accommodates four main types of penetrations: receptacle connectors, pass-through cables, fluid lines, and vent holes. More than 150 cables penetrate the vault panels to connect to electronic boxes inside. Fluid pipes enter and exit the vault to transfer heat to the rest of the spacecraft. Vent holes provide a path for air to escape from the vault during launch. Several novel penetrations designs were created to meet EMI and radiation shielding requirements. Receptacle connectors interface to the vault panels using 1.3 mm thick Ta10W plates. Pass-through cables penetrate the vault using aluminum clamshells after being wrapped with Teflon cushion tape, Kapton tape, and copper tape. Vent hole penetrations consist of a copper mesh for EMI shielding and an aluminum radiation shield bracket to direct air out of the vault during launch. Fluid lines terminate at the vault wall using mechanical fittings that resemble a nut and bolt interface. In addition, most mechanical seams and penetrations utilize EMI gaskets to ensure proper EMI shielding. To reduce risk and confirm that the vault penetration designs were appropriate for EMI shielding, an EMI chamber at the Jet Propulsion Laboratory (JPL) was used to test a mock-up vault panel with multiple variations of all four main types of vault penetrations. This EMI SE test also incorporated different methods for bundling pass-through cables, and a comparison of flange mounted connectors versus jam nut connectors. A low noise preamplifier and a Rohde & Schwarz spectrum analyzer measured E-field levels transmitting through the mock-up vault panel. The results showed a shielding effectiveness of 77 dB for the mock-up vault panel, which exceeds the 70 dB target for Europa Clipper. Both the flange mounted connectors and jam nut connectors exhibited similar EMI SE results at the measured frequencies, and all variations of vault penetrations showed favorable EMI SE levels. Since the flight panels will be much larger and include many more penetrations, there will be testing of the flight vault to confirm its EMI SE is compliant with environmental requirements.

Giersch, Louis↗
NASA NTRSDate not supplied

Application of Agile for Systems Engineering, Project Management and Modeling and Lessons Learned

The Systems Engineering team within the Human Research Program (HRP) Exploration Medical Capability (ExMC) Element has been transforming its development processes to be more efficient, robust,and responsive to change and to its stakeholders. To these ends, the Systems Engineering team trialed the integration of agile development techniques into existing and new processes. Agile development methods are well understood within the software development community. Outside ofsoftware development, however, how non-software project management (PM) and systems engineering (SE) teams implement agile development techniques is less well understood. In its transformation efforts, the ExMC SE team focused on three main areas: Improving the project communications among subsystem teams and stakeholders by adopting a scrum-like process, Changing the status and reporting mechanisms to improve schedule coordination between the subsystem team, SE leadership, and ExMC Element leadership, and Unifying the model-based SE workflow to improve understanding of Concepts of Operations across projects.This presentation highlights several of these transformations and what the SE team learned while undergoing the transformation.

S Lumpkins↗
NASA NTRSDate not supplied

ExMC Systems Engineering Developments

The Exploration Medical Capability (ExMC) Element within the Human Research Program (HRP) applies systems engineering (SE) principles along with the use of Model-Based Systems Engineering (MBSE) tools to identify and communicate the requirements for medical and crew health and performance (CHP) systems. In the past fiscal year, the MBSE approach sought to advance the digital engineering toolset for medical and CHP system representation. These digital artifacts provide enhanced views of the relationships among requirements, standards, functions, and capabilities, to name a few, that is best suited for a user’s objectives. The MBSE tools and SE practices were applied to the development of the revised Earth Independent Medical Operations (EIMO) medical system and the Artemis III and IV CHP System models. In addition, a System of Systems concept was integrated into the EIMO model to facilitate the identification of system interfaces that interact with the medical system. Finally, the ExMC SE team has initiated several efforts to bring operationally relevant digital engineering practices to the Human Health and Performance Directorate (HHPD). This included the development of a pilot program within the directorate to help foster utilization of tools such as MagicDraw for system modeling and Power BI for visualizing extracted data in an easily accessible dashboard format. Additionally, with the increase in complexity of the integration effort for Artemis missions, ExMC has endeavored to bring digital engineering strategies to potentially increase efficiency in review processes. This talk will provide a high-level overview of the ExMC SE team accomplishments since the last Investigators’ Workshop, an introduction to upcoming SE talks, and the ongoing systems engineering work.

systems engineering↗
DOE OSTI2021

Radiation-Induced Oxidation Reactions of 2-Selenouracil in Aqueous Solutions: Comparison with Sulfur Analog of Uracil

One-electron oxidation of 2-selenouracil (2-SeU) by hydroxyl (●OH) and azide (●N3) radicals leads to various primary reactive intermediates. Their optical absorption spectra and kinetic characteristics were studied by pulse radiolysis with UV-vis spectrophotometric and conductivity detection and by the density functional theory (DFT) method. The transient absorption spectra recorded in the reactions of ●OH with 2-SeU are dominated by an absorption band with an λmax = 440 nm, the intensity of which depends on the concentration of 2-SeU and pH. Based on the combination of conductometric and DFT studies, the transient absorption band observed both at low and high concentrations of 2-SeU was assigned to the dimeric 2c-3e Se-Se-bonded radical in neutral form (2●). The dimeric radical (2●) is formed in the reaction of a selenyl-type radical (6●) with 2-SeU, and both radicals are in equilibrium with Keq = 1.3 × 104 M−1 at pH 4 (below the pKa of 2-SeU). Similar equilibrium with Keq = 4.4 × 103 M−1 was determined for pH 10 (above the pKa of 2-SeU), which admittedly involves the same radical (6●) but with a dimeric 2c-3e Se-Se bonded radical in anionic form (2●−). In turn, at the lowest concentration of 2-SeU (0.05 mM) and pH 10, the transient absorption spectrum is dominated by an absorption band with an λmax = 390 nm, which was assigned to the ●OH adduct to the double bond at C5 carbon atom (3●) based on DFT calculations. Similar spectral and kinetic features were also observed during the ●N3-induced oxidation of 2-SeU. In principle, our results mostly revealed similarities in one-electron oxidation pathways of 2-SeU and 2-thiouracil (2-TU). The major difference concerns the stability of dimeric radicals with a 2c-3e chalcogen-chalcogen bond in favor of 2-SeU.

2-selenouracil↗
DOE OSTI2024

Development of an Optical Library for Coevaporated CdSe x Te 1– x

The conversion efficiency of CdTe solar cells may be improved by bandgap engineering, i.e., changing the bandgap value through the addition of Se in the absorber. The Se alloying enables a short-circuit current density improvement, as it leads to a bandgap energy value decrease. Furthermore, it has been associated with increased minority carrier lifetimes, assuring high open-circuit voltage values. An Se gradient profile control can further optimize the solar cell performance. Thus, an optical model baseline of the CdSe x Te 1–x (CST) compound was developed. Spectroscopic ellipsometry measurements were conducted to accurately extract the optical constants of ten CST layers deposited through coevaporation with x varying from 0 to 1. Using the measured dielectric function spectra from the discrete CST layers with varying x, and considering the composition-induced shift in the critical point energies, an energy-shift model was employed to develop the accurate optical library for the CST compound for any x value to provide data for future modeling and optimization. Furthermore, the library accuracy was validated through optical simulations of the quantum efficiency of a graded CST solar cell using the finite-difference time-domain method by replicating the Se profile in the absorber layer measured through secondary ion mass spectrometry.

14 SOLAR ENERGY↗
DOE OSTI2020

Nonlinear Multiobjective MPC-Based Optimal Operation of a High Consistency Refining System in Papermaking

As one of the most important unit in the papermaking industry, the high consistency (HC) refining system is confronted with challenges such as improving pulp quality, energy saving, and emissions reduction in its operation processes. Here in this correspondence, an optimal operation of HC refining system is presented using nonlinear multiobjective model predictive control strategies that aim at set-point tracking objective of pulp quality, economic objective, and specific energy (SE) consumption objective, respectively. First, a set of input and output data at different times are employed to construct the subprocess model of the state process model for the HC refining system, and then the Wiener-type model can be obtained through combining the mechanism model of Canadian Standard Freeness and the state process model that determines their structures based on Akaike information criterion. Second, the multiobjective optimization strategy that optimizes both the set-point tracking objective of pulp quality and SE consumption is proposed simultaneously, which uses NSGA-II approach to obtain the Pareto optimal set. Furthermore, targeting at the set-point tracking objective of pulp quality, economic objective, and SE consumption objective, the sequential quadratic programming method is utilized to produce the optimal predictive controllers. In conclusion, the simulation results demonstrate that the proposed methods can make the HC refining system provide a better performance of set-point tracking of pulp quality when these predictive controllers are employed. In addition, while the optimal predictive controllers orienting with comprehensive economic objective and SE consumption objective, it has been shown that they have significantly reduced the energy consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Materials Data on KV(CuSe2)2 by Materials Project

KV(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.88 Å. V5+ is bonded to four Se2- atoms to form VSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of V–Se bond distances ranging from 2.31–2.38 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗